4-(2-fluorophenyl)-N-phenylpiperazine-1-carboxamide , CAS No.401577-98-8

CAS: 401577-98-8 Cat. No.: F944530 Molecular Weight: 299.36 PubChem CID: 827888

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC=C2F)C(=O)NC3=CC=CC=C3
• IUPAC Name: 4-(2-fluorophenyl)-N-phenylpiperazine-1-carboxamide
• InChIKey: IGJAPGOTFHRWQT-UHFFFAOYSA-N
• INCHI: 1S/C17H18FN3O/c18-15-8-4-5-9-16(15)20-10-12-21(13-11-20)17(22)19-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,19,22)
• Isomeric SMILES: C1CN(CCN1C2=CC=CC=C2F)C(=O)NC3=CC=CC=C3
• PubChem CID: 827888
• Molecular Weight: 299.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines N-phenylureas Piperazine carboxamides Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Aryl fluorides Ureas Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - N-phenylurea - Piperazine-1-carboxamide - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Urea - Tertiary amine - Carbonic acid derivative - Azacycle - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Amine - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 299.340 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 299.143 Da
• Monoisotopic Mass: 299.143 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 365.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1